Identification

PhytoHub ID
PHUB001395
Name
Urolithin B-3-glucuronide
Systematic Name
Not Available
Synonyms
  • urolithin B-3-O-glucuronide
  • urolithin-3-glucuronide
CAS Number
823806-74-2
Average Mass
388.328
Monoisotopic Mass
388.079432095
Chemical Formula
C19H16O9
IUPAC Name
urolithin B 3-O-glucuronide
InChI Key
MHBWCULXQBVPQT-KSPMYQCISA-N
InChI Identifier
InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19+/m0/s1
SMILES
O[[email protected]@H]1[[email protected]@H](O)[[email protected]](OC2=CC3=C(C=C2)C2=CC=CC=C2C(=O)O3)O[[email protected]@H]([[email protected]]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.56e+00 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
0.52
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
142.75000000000003
Refractivity
90.9318
Polarizability
36.83903174392313
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267697279618
pKa (strongest acidic)
3.1869048816173247
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Ellagic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Phenolic glycosides
Alternative Parent Names
["1-benzopyrans", "2-benzopyrans", "Acetals", "Benzenoids", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Coumarins and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-o-glucuronide", "2-benzopyran", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Coumarin", "Glucuronic acid or derivatives", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxy acid", "Isocoumarin", "Lactone", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Ellagic acid Urolithin B-3-glucuronidehumanplasma, urinegut microbiota metaboliteC19H16O9388.079432095 Publications
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